N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide

C12H13BrF3NO3 — CID 14566888

IUPACN-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(CCNC(=O)C(F)(F)F)c(OC)cc1Br
InChIInChI=1S/C12H13BrF3NO3/c1-19-9-6-8(13)10(20-2)5-7(9)3-4-17-11(18)12(14,15)16/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyXLZDWMPARACSCY-UHFFFAOYSA-N
MW356.14 g/mol
LogP2.69
Rot. Bonds5

About N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide

N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 14566888) has the molecular formula C12H13BrF3NO3 and a molecular weight of 356.14 g/mol. Its IUPAC name is N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID14566888
Molecular FormulaC12H13BrF3NO3
Molecular Weight356.14 g/mol
Exact Mass355.00
IUPAC NameN-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(CCNC(=O)C(F)(F)F)c(OC)cc1Br
InChIInChI=1S/C12H13BrF3NO3/c1-19-9-6-8(13)10(20-2)5-7(9)3-4-17-11(18)12(14,15)16/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyXLZDWMPARACSCY-UHFFFAOYSA-N
XLogP2.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891
[5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate
CID 91740311
N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 171600045
ethylcarbamoyloxymethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944840
3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 168944808
2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide
CID 101334421
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide
CID 168944959
(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
CID 168944871
tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate
CID 168944888
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide
CID 168945007
N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 165362004
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 115178909

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide (CID 14566888) is N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide is COc1cc(CCNC(=O)C(F)(F)F)c(OC)cc1Br.
What is the InChIKey of N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is XLZDWMPARACSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO3/c1-19-9-6-8(13)10(20-2)5-7(9)3-4-17-11(18)12(14,15)16/h5-6H,3-4H2,1-2H3,(H,17,18).
What are the key properties of N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 356.14 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 14566888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).